N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

C29H35F2N3O2 — CID 11248961

IUPACN-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C29H35F2N3O2/c1-2-3-13-32-29(35)23-10-11-26(31)28-25(23)16-22(18-36-28)34(21-7-4-8-21)14-5-6-19-17-33-27-12-9-20(30)15-24(19)27/h9-12,15,17,21-22,33H,2-8,13-14,16,18H2,1H3,(H,32,35)
InChIKeyNNPZHQIYMITDKE-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.77
Rot. Bonds10

About N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 11248961) has the molecular formula C29H35F2N3O2 and a molecular weight of 495.61 g/mol. Its IUPAC name is N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID11248961
Molecular FormulaC29H35F2N3O2
Molecular Weight495.61 g/mol
Exact Mass495.27
IUPAC NameN-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C29H35F2N3O2/c1-2-3-13-32-29(35)23-10-11-26(31)28-25(23)16-22(18-36-28)34(21-7-4-8-21)14-5-6-19-17-33-27-12-9-20(30)15-24(19)27/h9-12,15,17,21-22,33H,2-8,13-14,16,18H2,1H3,(H,32,35)
InChIKeyNNPZHQIYMITDKE-UHFFFAOYSA-N
XLogP5.77
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclopentyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11466308
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
CID 25140792
(3R)-8-fluoro-3-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
CID 25139365
(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 25138744
3-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11845817
3-[[1-cyclobutyl-3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-ethyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69439152
3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide
CID 91512759
N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 11845458
3-[3-(5-chloro-1H-indol-3-yl)propyl-ethylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69437957
3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide
CID 69441071
3-[3-(5-chloro-1H-indol-3-yl)propyl-(cyclopropylmethyl)amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69439125
8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide
CID 91261317

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 11248961) is N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is CCCCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is NNPZHQIYMITDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O2/c1-2-3-13-32-29(35)23-10-11-26(31)28-25(23)16-22(18-36-28)34(21-7-4-8-21)14-5-6-19-17-33-27-12-9-20(30)15-24(19)27/h9-12,15,17,21-22,33H,2-8,13-14,16,18H2,1H3,(H,32,35).
What are the key properties of N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 11248961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).